4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H25FN6O3 — CID 139375169

IUPAC4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CC5C[C@H]4CO5)cc3c2n1
InChIInChI=1S/C27H25FN6O3/c28-20-1-2-21-18(3-4-29-21)22(20)25-31-23-19-9-15(12-34-13-17-10-16(34)14-36-17)11-30-27(19)37-24(23)26(32-25)33-5-7-35-8-6-33/h1-4,9,11,16-17,29H,5-8,10,12-14H2/t16-,17?/m0/s1
InChIKeyQMINYLCFXDOYKA-BHWOMJMDSA-N
MW500.53 g/mol
LogP3.87
Rot. Bonds4

About 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 139375169) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID139375169
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CC5C[C@H]4CO5)cc3c2n1
InChIInChI=1S/C27H25FN6O3/c28-20-1-2-21-18(3-4-29-21)22(20)25-31-23-19-9-15(12-34-13-17-10-16(34)14-36-17)11-30-27(19)37-24(23)26(32-25)33-5-7-35-8-6-33/h1-4,9,11,16-17,29H,5-8,10,12-14H2/t16-,17?/m0/s1
InChIKeyQMINYLCFXDOYKA-BHWOMJMDSA-N
XLogP3.87
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 139375169) is 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CC5C[C@H]4CO5)cc3c2n1.
What is the InChIKey of 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is QMINYLCFXDOYKA-BHWOMJMDSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-20-1-2-21-18(3-4-29-21)22(20)25-31-23-19-9-15(12-34-13-17-10-16(34)14-36-17)11-30-27(19)37-24(23)26(32-25)33-5-7-35-8-6-33/h1-4,9,11,16-17,29H,5-8,10,12-14H2/t16-,17?/m0/s1.
What are the key properties of 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 500.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 139375169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).